REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hhh_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 2.886 124.104 121.223 -0.009 0.000 2.600 2 L HA 0.124 4.464 4.340 -0.000 0.000 0.278 2 L C 0.780 177.643 176.870 -0.012 0.000 1.139 2 L CA 0.610 55.443 54.840 -0.012 0.000 0.933 2 L CB 0.749 42.799 42.059 -0.015 0.000 1.266 2 L HN 1.007 nan 8.230 nan 0.000 0.471 3 T N 2.336 116.883 114.554 -0.011 0.000 2.937 3 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 3 T C 0.421 175.115 174.700 -0.010 0.000 1.051 3 T CA 0.647 62.742 62.100 -0.009 0.000 1.141 3 T CB 0.107 68.969 68.868 -0.009 0.000 0.879 3 T HN 0.613 nan 8.240 nan 0.000 0.459 4 D N 0.131 120.523 120.400 -0.014 0.000 2.473 4 D HA 0.340 4.980 4.640 -0.000 0.000 0.253 4 D C -2.133 174.154 176.300 -0.022 0.000 1.233 4 D CA -2.078 51.913 54.000 -0.015 0.000 0.908 4 D CB 2.236 43.023 40.800 -0.021 0.000 1.170 4 D HN 0.036 nan 8.370 nan 0.000 0.558 5 P HA -0.034 nan 4.420 nan 0.000 0.213 5 P C 1.943 179.213 177.300 -0.049 0.000 1.170 5 P CA 0.179 63.263 63.100 -0.028 0.000 0.889 5 P CB 0.648 32.341 31.700 -0.011 0.000 0.782 6 I N 0.377 120.920 120.570 -0.045 0.000 2.053 6 I HA -0.297 3.873 4.170 -0.000 0.000 0.236 6 I C 2.278 178.327 176.117 -0.113 0.000 1.038 6 I CA 2.259 63.498 61.300 -0.101 0.000 1.304 6 I CB -1.907 36.037 38.000 -0.093 0.000 1.023 6 I HN -0.070 nan 8.210 nan 0.000 0.395 7 A N 0.025 122.791 122.820 -0.089 0.000 2.032 7 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 7 A C 2.024 179.556 177.584 -0.088 0.000 1.165 7 A CA 2.324 54.305 52.037 -0.094 0.000 0.645 7 A CB -0.850 18.106 19.000 -0.072 0.000 0.807 7 A HN 0.573 nan 8.150 nan 0.000 0.453 8 D N -0.972 119.385 120.400 -0.073 0.000 2.075 8 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 8 D C 1.982 178.237 176.300 -0.075 0.000 0.985 8 D CA 1.670 55.633 54.000 -0.062 0.000 0.834 8 D CB -0.306 40.466 40.800 -0.046 0.000 0.987 8 D HN 0.381 nan 8.370 nan 0.000 0.452 9 M N -0.025 119.524 119.600 -0.085 0.000 2.151 9 M HA -0.269 4.211 4.480 -0.000 0.000 0.256 9 M C 2.124 178.355 176.300 -0.115 0.000 1.072 9 M CA 1.701 56.943 55.300 -0.097 0.000 1.090 9 M CB -0.393 32.130 32.600 -0.128 0.000 1.294 9 M HN 0.177 nan 8.290 nan 0.000 0.415 10 L N -0.476 120.662 121.223 -0.142 0.000 1.991 10 L HA -0.314 4.026 4.340 -0.000 0.000 0.221 10 L C 2.407 179.192 176.870 -0.141 0.000 1.079 10 L CA 2.360 57.102 54.840 -0.163 0.000 0.778 10 L CB -1.389 40.560 42.059 -0.183 0.000 0.893 10 L HN 0.423 nan 8.230 nan 0.000 0.437 11 T N -0.966 113.517 114.554 -0.118 0.000 2.778 11 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 11 T C 1.971 176.621 174.700 -0.084 0.000 1.050 11 T CA 1.218 63.259 62.100 -0.098 0.000 1.137 11 T CB -0.207 68.615 68.868 -0.077 0.000 0.860 11 T HN 0.286 nan 8.240 nan 0.000 0.468 12 R N 0.312 120.766 120.500 -0.076 0.000 2.066 12 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 12 R C 2.495 178.750 176.300 -0.075 0.000 1.131 12 R CA 1.134 57.197 56.100 -0.061 0.000 0.955 12 R CB -0.494 29.779 30.300 -0.045 0.000 0.851 12 R HN 0.401 nan 8.270 nan 0.000 0.432 13 I N 0.486 121.000 120.570 -0.093 0.000 2.194 13 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 13 I C 2.829 178.872 176.117 -0.123 0.000 1.093 13 I CA 1.332 62.569 61.300 -0.106 0.000 1.355 13 I CB -0.366 37.559 38.000 -0.126 0.000 1.046 13 I HN 0.202 nan 8.210 nan 0.000 0.413 14 R N 1.118 121.541 120.500 -0.129 0.000 2.075 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 14 R C 2.000 178.233 176.300 -0.111 0.000 1.126 14 R CA 1.463 57.482 56.100 -0.136 0.000 0.963 14 R CB -0.157 30.061 30.300 -0.136 0.000 0.858 14 R HN 0.376 nan 8.270 nan 0.000 0.435 15 N N 0.317 118.967 118.700 -0.084 0.000 2.381 15 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 15 N C 1.330 176.810 175.510 -0.049 0.000 1.025 15 N CA 1.125 54.140 53.050 -0.059 0.000 0.888 15 N CB 0.112 38.572 38.487 -0.044 0.000 0.965 15 N HN 0.310 nan 8.380 nan 0.000 0.438 16 A N 0.741 123.528 122.820 -0.055 0.000 1.861 16 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 16 A C 2.398 179.973 177.584 -0.016 0.000 1.199 16 A CA 1.787 53.810 52.037 -0.024 0.000 0.613 16 A CB -1.144 17.842 19.000 -0.023 0.000 0.846 16 A HN 0.416 nan 8.150 nan 0.000 0.446 17 T N -0.979 113.521 114.554 -0.089 0.000 2.597 17 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 17 T C 1.915 176.444 174.700 -0.285 0.000 1.053 17 T CA 1.777 63.756 62.100 -0.201 0.000 1.165 17 T CB -0.522 68.147 68.868 -0.332 0.000 0.863 17 T HN 0.359 nan 8.240 nan 0.000 0.427 18 R N 1.079 121.439 120.500 -0.233 0.000 2.244 18 R HA -0.053 4.287 4.340 -0.000 0.000 0.252 18 R C 1.961 178.206 176.300 -0.093 0.000 1.177 18 R CA 1.440 57.422 56.100 -0.195 0.000 1.004 18 R CB -0.522 29.728 30.300 -0.084 0.000 0.873 18 R HN 0.678 nan 8.270 nan 0.000 0.469 19 V N -4.758 115.145 119.914 -0.019 0.000 3.085 19 V HA 0.224 4.344 4.120 -0.000 0.000 0.345 19 V C -0.494 175.764 176.094 0.273 0.000 1.397 19 V CA -0.838 61.559 62.300 0.161 0.000 1.165 19 V CB -0.883 30.994 31.823 0.090 0.000 1.153 19 V HN 0.315 nan 8.190 nan 0.000 0.495 20 Y N -0.171 120.217 120.300 0.147 0.000 3.054 20 Y HA -0.219 4.331 4.550 -0.000 0.000 0.210 20 Y C 1.017 176.885 175.900 -0.053 0.000 1.212 20 Y CA 0.489 58.620 58.100 0.051 0.000 1.118 20 Y CB -1.510 36.825 38.460 -0.209 0.000 1.292 20 Y HN 0.363 nan 8.280 nan 0.000 0.533 21 K N 1.183 121.693 120.400 0.184 0.000 2.295 21 K HA 0.031 4.351 4.320 -0.000 0.000 0.270 21 K C 1.353 178.033 176.600 0.132 0.000 1.011 21 K CA -0.054 56.294 56.287 0.101 0.000 0.953 21 K CB 1.030 33.567 32.500 0.062 0.000 0.956 21 K HN 0.607 nan 8.250 nan 0.000 0.477 22 E N 0.903 121.137 120.200 0.057 0.000 2.072 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 22 E C -0.059 176.576 176.600 0.060 0.000 0.982 22 E CA 0.668 57.119 56.400 0.085 0.000 0.803 22 E CB 0.374 30.108 29.700 0.056 0.000 0.755 22 E HN 0.418 nan 8.360 nan 0.000 0.453 23 S N -1.385 114.282 115.700 -0.055 0.000 2.550 23 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 23 S C -1.263 173.242 174.600 -0.159 0.000 1.145 23 S CA -0.616 57.453 58.200 -0.220 0.000 0.852 23 S CB 2.108 64.976 63.200 -0.553 0.000 1.119 23 S HN 0.068 nan 8.310 nan 0.000 0.465 24 T N 1.997 116.451 114.554 -0.167 0.000 2.912 24 T HA 0.591 4.941 4.350 -0.000 0.000 0.299 24 T C -2.005 172.633 174.700 -0.103 0.000 1.052 24 T CA -0.548 61.487 62.100 -0.108 0.000 0.996 24 T CB 1.123 69.950 68.868 -0.068 0.000 1.070 24 T HN 0.610 nan 8.240 nan 0.000 0.465 25 D N 1.863 122.210 120.400 -0.089 0.000 2.175 25 D HA 0.586 5.226 4.640 -0.000 0.000 0.248 25 D C -0.234 176.107 176.300 0.068 0.000 1.047 25 D CA -0.121 53.846 54.000 -0.054 0.000 0.883 25 D CB 1.725 42.393 40.800 -0.220 0.000 1.180 25 D HN 0.508 nan 8.370 nan 0.000 0.438 26 V N -1.015 119.034 119.914 0.225 0.000 2.971 26 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 26 V C -2.984 173.284 176.094 0.290 0.000 1.130 26 V CA -2.803 59.634 62.300 0.227 0.000 0.964 26 V CB 2.310 34.164 31.823 0.051 0.000 1.029 26 V HN 0.238 nan 8.190 nan 0.000 0.427 27 P HA 0.308 nan 4.420 nan 0.000 0.262 27 P C 0.164 177.293 177.300 -0.285 0.000 1.199 27 P CA 0.749 63.514 63.100 -0.559 0.000 0.763 27 P CB 0.397 31.889 31.700 -0.347 0.000 0.790 28 A N 3.917 126.562 122.820 -0.291 0.000 2.366 28 A HA 0.593 4.913 4.320 -0.000 0.000 0.250 28 A C 0.201 177.725 177.584 -0.101 0.000 1.099 28 A CA 0.562 52.528 52.037 -0.119 0.000 0.794 28 A CB -0.104 18.864 19.000 -0.053 0.000 1.056 28 A HN 0.691 nan 8.150 nan 0.000 0.499 29 S N -0.709 114.960 115.700 -0.051 0.000 2.799 29 S HA 0.197 4.667 4.470 -0.000 0.000 0.303 29 S C 0.412 175.021 174.600 0.015 0.000 0.835 29 S CA -0.522 57.666 58.200 -0.019 0.000 0.783 29 S CB 0.290 63.479 63.200 -0.019 0.000 0.985 29 S HN 0.799 nan 8.310 nan 0.000 0.507 30 R N 1.012 121.536 120.500 0.040 0.000 2.248 30 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 30 R C 1.730 178.106 176.300 0.127 0.000 1.111 30 R CA 2.491 58.634 56.100 0.071 0.000 0.894 30 R CB -1.533 28.807 30.300 0.067 0.000 0.905 30 R HN 0.716 nan 8.270 nan 0.000 0.426 31 F N 2.017 121.941 119.950 -0.044 0.000 2.043 31 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 31 F C 2.219 177.972 175.800 -0.077 0.000 1.118 31 F CA 1.738 59.707 58.000 -0.051 0.000 1.202 31 F CB -0.600 38.372 39.000 -0.047 0.000 0.965 31 F HN 0.035 nan 8.300 nan 0.000 0.482 32 K N -0.138 120.212 120.400 -0.084 0.000 2.293 32 K HA -0.271 4.049 4.320 -0.000 0.000 0.204 32 K C 2.022 178.466 176.600 -0.260 0.000 1.045 32 K CA 1.724 57.868 56.287 -0.238 0.000 0.933 32 K CB -0.313 32.094 32.500 -0.156 0.000 0.736 32 K HN 0.538 nan 8.250 nan 0.000 0.463 33 E N 0.874 120.965 120.200 -0.181 0.000 2.042 33 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 33 E C 1.713 178.195 176.600 -0.197 0.000 0.974 33 E CA 0.382 56.630 56.400 -0.253 0.000 0.806 33 E CB 0.270 29.917 29.700 -0.089 0.000 0.769 33 E HN 0.120 nan 8.360 nan 0.000 0.451 34 E N 0.993 121.157 120.200 -0.060 0.000 2.065 34 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 34 E C 2.258 178.805 176.600 -0.088 0.000 1.016 34 E CA 1.315 57.711 56.400 -0.007 0.000 0.818 34 E CB -0.397 29.357 29.700 0.091 0.000 0.749 34 E HN 0.445 nan 8.360 nan 0.000 0.453 35 I N 0.989 121.433 120.570 -0.211 0.000 2.091 35 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 35 I C 2.640 178.630 176.117 -0.211 0.000 1.061 35 I CA 1.137 62.280 61.300 -0.263 0.000 1.317 35 I CB -0.412 37.334 38.000 -0.424 0.000 1.031 35 I HN 0.109 nan 8.210 nan 0.000 0.401 36 L N 0.353 121.404 121.223 -0.287 0.000 2.081 36 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 36 L C 2.771 179.581 176.870 -0.100 0.000 1.080 36 L CA 1.432 56.099 54.840 -0.289 0.000 0.754 36 L CB -0.799 40.877 42.059 -0.638 0.000 0.893 36 L HN 0.376 nan 8.230 nan 0.000 0.433 37 R N 0.483 120.954 120.500 -0.049 0.000 2.117 37 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 37 R C 2.149 178.507 176.300 0.098 0.000 1.143 37 R CA 1.773 57.959 56.100 0.143 0.000 0.968 37 R CB -0.215 30.154 30.300 0.114 0.000 0.863 37 R HN 0.228 nan 8.270 nan 0.000 0.444 38 I N 0.650 121.238 120.570 0.029 0.000 2.277 38 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 38 I C 1.950 178.104 176.117 0.062 0.000 1.094 38 I CA 0.697 62.017 61.300 0.033 0.000 1.393 38 I CB -0.249 37.741 38.000 -0.017 0.000 1.078 38 I HN 0.167 nan 8.210 nan 0.000 0.417 39 L N 0.233 121.466 121.223 0.017 0.000 2.189 39 L HA -0.216 4.124 4.340 -0.000 0.000 0.214 39 L C 2.482 179.460 176.870 0.179 0.000 1.097 39 L CA 2.067 56.946 54.840 0.065 0.000 0.764 39 L CB -2.063 39.987 42.059 -0.015 0.000 0.900 39 L HN 0.293 nan 8.230 nan 0.000 0.436 40 A N -0.368 122.546 122.820 0.157 0.000 1.844 40 A HA -0.150 4.170 4.320 -0.000 0.000 0.212 40 A C 2.443 180.108 177.584 0.134 0.000 1.221 40 A CA 0.912 53.047 52.037 0.163 0.000 0.607 40 A CB -0.561 18.556 19.000 0.195 0.000 0.878 40 A HN 0.299 nan 8.150 nan 0.000 0.451 41 R N -0.318 120.254 120.500 0.121 0.000 2.185 41 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 41 R C 1.393 177.757 176.300 0.107 0.000 1.159 41 R CA 1.900 58.058 56.100 0.097 0.000 0.988 41 R CB -0.195 30.157 30.300 0.087 0.000 0.871 41 R HN 0.488 nan 8.270 nan 0.000 0.458 42 E N -1.325 118.972 120.200 0.160 0.000 2.086 42 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 42 E C 1.435 178.099 176.600 0.107 0.000 0.975 42 E CA 1.265 57.785 56.400 0.201 0.000 0.813 42 E CB 0.297 30.258 29.700 0.436 0.000 0.768 42 E HN 0.636 nan 8.360 nan 0.000 0.457 43 G N -0.217 108.654 108.800 0.117 0.000 2.421 43 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.188 43 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.188 43 G C 0.951 175.838 174.900 -0.021 0.000 1.001 43 G CA 0.038 45.136 45.100 -0.003 0.000 0.693 43 G HN 0.206 nan 8.290 nan 0.000 0.479 44 F N 1.551 121.509 119.950 0.013 0.000 2.192 44 F HA 0.168 4.695 4.527 -0.000 0.000 0.301 44 F C 1.602 177.379 175.800 -0.038 0.000 1.079 44 F CA 1.812 59.799 58.000 -0.020 0.000 1.303 44 F CB 0.007 38.989 39.000 -0.030 0.000 1.024 44 F HN 0.440 nan 8.300 nan 0.000 0.494 45 I N -4.310 116.363 120.570 0.172 0.000 2.619 45 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 45 I C 0.654 176.848 176.117 0.129 0.000 1.100 45 I CA -0.982 60.392 61.300 0.123 0.000 1.043 45 I CB 1.910 39.986 38.000 0.126 0.000 1.239 45 I HN -0.277 nan 8.210 nan 0.000 0.420 46 K N 3.444 123.922 120.400 0.130 0.000 2.173 46 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 46 K C 0.797 177.456 176.600 0.097 0.000 1.046 46 K CA 1.502 57.854 56.287 0.108 0.000 0.929 46 K CB -0.268 32.306 32.500 0.124 0.000 0.720 46 K HN 1.064 nan 8.250 nan 0.000 0.453 47 G N -0.803 108.100 108.800 0.170 0.000 2.359 47 G HA2 0.135 4.095 3.960 -0.000 0.000 0.314 47 G HA3 0.135 4.095 3.960 -0.000 0.000 0.314 47 G C -1.850 173.226 174.900 0.294 0.000 1.364 47 G CA -0.579 44.617 45.100 0.160 0.000 0.978 47 G HN 0.182 nan 8.290 nan 0.000 0.615 48 Y N -1.216 119.180 120.300 0.160 0.000 2.615 48 Y HA 0.887 5.437 4.550 -0.000 0.000 0.341 48 Y C -0.481 175.520 175.900 0.170 0.000 1.089 48 Y CA -0.645 57.586 58.100 0.218 0.000 1.049 48 Y CB 1.715 40.247 38.460 0.120 0.000 1.296 48 Y HN 1.030 nan 8.280 nan 0.000 0.470 49 E N 0.918 121.218 120.200 0.166 0.000 2.408 49 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 49 E C -1.581 175.148 176.600 0.215 0.000 0.935 49 E CA -1.378 55.053 56.400 0.052 0.000 0.775 49 E CB 2.084 31.822 29.700 0.064 0.000 1.277 49 E HN 0.737 nan 8.360 nan 0.000 0.455 50 R N 0.957 121.551 120.500 0.157 0.000 2.442 50 R HA 0.428 4.768 4.340 -0.000 0.000 0.291 50 R C -0.658 175.723 176.300 0.136 0.000 1.069 50 R CA -0.194 56.005 56.100 0.166 0.000 1.022 50 R CB 1.098 31.475 30.300 0.128 0.000 0.976 50 R HN 0.333 nan 8.270 nan 0.000 0.443 51 V N 2.269 122.274 119.914 0.153 0.000 3.078 51 V HA 0.181 4.301 4.120 -0.000 0.000 0.311 51 V C -1.011 175.171 176.094 0.148 0.000 1.138 51 V CA -0.919 61.457 62.300 0.127 0.000 1.007 51 V CB 2.665 34.550 31.823 0.102 0.000 1.045 51 V HN 0.664 nan 8.190 nan 0.000 0.432 52 D N 1.471 121.933 120.400 0.104 0.000 2.329 52 D HA 0.533 5.173 4.640 -0.000 0.000 0.232 52 D C -0.741 175.607 176.300 0.080 0.000 1.088 52 D CA 0.073 54.138 54.000 0.109 0.000 0.835 52 D CB 1.733 42.575 40.800 0.070 0.000 1.078 52 D HN 0.229 nan 8.370 nan 0.000 0.495 53 V N 3.250 123.247 119.914 0.139 0.000 2.293 53 V HA 0.198 4.318 4.120 -0.000 0.000 0.275 53 V C -0.039 176.102 176.094 0.077 0.000 1.021 53 V CA -0.738 61.563 62.300 0.002 0.000 0.815 53 V CB 1.085 32.683 31.823 -0.375 0.000 1.025 53 V HN 0.680 nan 8.190 nan 0.000 0.448 54 D N 4.626 125.046 120.400 0.033 0.000 2.760 54 D HA -0.145 4.495 4.640 -0.000 0.000 0.244 54 D C 1.351 177.688 176.300 0.062 0.000 1.123 54 D CA 1.750 55.774 54.000 0.041 0.000 0.719 54 D CB -0.961 39.866 40.800 0.044 0.000 1.045 54 D HN 1.248 nan 8.370 nan 0.000 0.426 55 G N -0.409 108.425 108.800 0.057 0.000 2.270 55 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.268 55 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.268 55 G C 0.656 175.600 174.900 0.074 0.000 0.982 55 G CA 1.150 46.284 45.100 0.056 0.000 0.628 55 G HN 0.551 nan 8.290 nan 0.000 0.544 56 K N 1.570 122.040 120.400 0.116 0.000 2.098 56 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 56 K C -1.918 174.784 176.600 0.170 0.000 0.999 56 K CA -1.937 54.426 56.287 0.126 0.000 0.924 56 K CB 1.032 33.624 32.500 0.154 0.000 1.028 56 K HN 0.150 nan 8.250 nan 0.000 0.466 57 P HA 0.195 nan 4.420 nan 0.000 0.278 57 P C -1.289 176.046 177.300 0.058 0.000 1.238 57 P CA -0.085 63.055 63.100 0.066 0.000 0.794 57 P CB 0.657 32.354 31.700 -0.005 0.000 0.955 58 Y N -0.186 120.131 120.300 0.028 0.000 2.656 58 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 58 Y C -0.509 175.419 175.900 0.046 0.000 1.179 58 Y CA -0.950 57.164 58.100 0.023 0.000 1.050 58 Y CB 1.825 40.293 38.460 0.014 0.000 1.308 58 Y HN 0.103 nan 8.280 nan 0.000 0.456 59 L N 3.121 124.516 121.223 0.288 0.000 2.333 59 L HA 0.582 4.922 4.340 -0.000 0.000 0.280 59 L C -0.627 176.342 176.870 0.164 0.000 1.004 59 L CA -1.015 53.948 54.840 0.205 0.000 0.820 59 L CB 1.456 43.571 42.059 0.094 0.000 1.247 59 L HN 0.421 nan 8.230 nan 0.000 0.416 60 R N 2.884 123.490 120.500 0.176 0.000 2.204 60 R HA 0.385 4.725 4.340 -0.000 0.000 0.341 60 R C -0.863 175.493 176.300 0.093 0.000 1.035 60 R CA -0.523 55.600 56.100 0.039 0.000 0.887 60 R CB 1.462 31.776 30.300 0.023 0.000 1.114 60 R HN 0.289 nan 8.270 nan 0.000 0.473 61 V N 5.413 125.325 119.914 -0.004 0.000 2.432 61 V HA 0.191 4.311 4.120 -0.000 0.000 0.275 61 V C -0.317 175.743 176.094 -0.058 0.000 1.043 61 V CA -0.494 61.852 62.300 0.076 0.000 0.925 61 V CB 0.891 32.726 31.823 0.021 0.000 0.985 61 V HN 0.516 nan 8.190 nan 0.000 0.466 62 Y N 5.135 125.496 120.300 0.102 0.000 2.595 62 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 62 Y C 0.239 176.189 175.900 0.084 0.000 0.996 62 Y CA -0.757 57.394 58.100 0.085 0.000 1.260 62 Y CB 0.852 39.355 38.460 0.071 0.000 1.108 62 Y HN 0.422 nan 8.280 nan 0.000 0.509 63 L N 3.661 124.984 121.223 0.166 0.000 2.492 63 L HA 0.039 4.379 4.340 -0.000 0.000 0.280 63 L C 0.175 177.155 176.870 0.184 0.000 1.240 63 L CA 0.155 55.063 54.840 0.113 0.000 0.831 63 L CB 0.185 42.323 42.059 0.131 0.000 1.100 63 L HN 0.531 nan 8.230 nan 0.000 0.505 64 K N 0.617 120.999 120.400 -0.030 0.000 2.385 64 K HA 0.605 4.925 4.320 -0.000 0.000 0.248 64 K C -1.635 174.891 176.600 -0.124 0.000 0.955 64 K CA -0.572 55.758 56.287 0.073 0.000 0.816 64 K CB 1.544 34.054 32.500 0.017 0.000 1.250 64 K HN 0.333 nan 8.250 nan 0.000 0.434 65 Y N -0.871 119.448 120.300 0.031 0.000 2.829 65 Y HA 0.483 5.033 4.550 -0.000 0.000 0.322 65 Y C 0.576 176.497 175.900 0.035 0.000 1.357 65 Y CA -0.731 57.392 58.100 0.038 0.000 1.081 65 Y CB 1.283 39.814 38.460 0.119 0.000 1.339 65 Y HN 0.728 nan 8.280 nan 0.000 0.469 66 G N 0.312 109.256 108.800 0.240 0.000 2.532 66 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 66 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 66 G C -2.687 172.293 174.900 0.132 0.000 1.349 66 G CA -1.513 43.672 45.100 0.141 0.000 1.038 66 G HN 0.344 nan 8.290 nan 0.000 0.518 67 P HA 0.287 nan 4.420 nan 0.000 0.280 67 P C -0.542 176.779 177.300 0.036 0.000 1.272 67 P CA -0.794 62.338 63.100 0.053 0.000 0.819 67 P CB 1.375 33.098 31.700 0.038 0.000 1.122 68 R N 1.236 121.739 120.500 0.006 0.000 2.538 68 R HA 0.062 4.402 4.340 -0.000 0.000 0.282 68 R C 0.588 176.884 176.300 -0.007 0.000 1.009 68 R CA 0.215 56.303 56.100 -0.020 0.000 1.063 68 R CB 0.247 30.527 30.300 -0.032 0.000 0.945 68 R HN 0.440 nan 8.270 nan 0.000 0.414 69 R N 1.882 122.375 120.500 -0.012 0.000 2.541 69 R HA 0.176 4.516 4.340 -0.000 0.000 0.263 69 R C -0.128 176.169 176.300 -0.006 0.000 1.112 69 R CA -0.734 55.367 56.100 0.001 0.000 1.170 69 R CB 0.716 31.022 30.300 0.011 0.000 1.167 69 R HN 0.556 nan 8.270 nan 0.000 0.582 70 Q N -0.114 119.688 119.800 0.002 0.000 2.193 70 Q HA 0.322 4.662 4.340 -0.000 0.000 0.246 70 Q C 0.476 176.476 176.000 -0.001 0.000 0.959 70 Q CA 0.131 55.934 55.803 0.000 0.000 0.904 70 Q CB 1.563 30.304 28.738 0.005 0.000 1.238 70 Q HN 0.843 nan 8.270 nan 0.000 0.469 71 G N 1.944 110.742 108.800 -0.002 0.000 2.601 71 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 71 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 71 G C -2.164 172.732 174.900 -0.006 0.000 1.289 71 G CA -0.347 44.752 45.100 -0.002 0.000 0.920 71 G HN 0.578 nan 8.290 nan 0.000 0.571 72 P HA 0.352 nan 4.420 nan 0.000 0.272 72 P C -0.046 177.249 177.300 -0.008 0.000 1.240 72 P CA 0.987 64.083 63.100 -0.007 0.000 0.791 72 P CB 0.580 32.279 31.700 -0.002 0.000 0.978 73 D N 1.212 121.603 120.400 -0.016 0.000 3.205 73 D HA -0.119 4.521 4.640 -0.000 0.000 0.227 73 D C -1.594 174.688 176.300 -0.031 0.000 1.171 73 D CA 0.064 54.051 54.000 -0.022 0.000 0.929 73 D CB -0.787 40.012 40.800 -0.001 0.000 0.900 73 D HN 0.296 nan 8.370 nan 0.000 0.404 74 P HA 0.028 nan 4.420 nan 0.000 0.253 74 P C -0.008 177.227 177.300 -0.109 0.000 1.459 74 P CA -0.175 62.890 63.100 -0.059 0.000 0.908 74 P CB 0.001 31.666 31.700 -0.059 0.000 1.470 75 R N 1.669 122.082 120.500 -0.145 0.000 2.446 75 R HA 0.156 4.496 4.340 -0.000 0.000 0.325 75 R C -2.023 174.218 176.300 -0.098 0.000 0.997 75 R CA -1.428 54.484 56.100 -0.313 0.000 1.010 75 R CB -0.655 29.466 30.300 -0.298 0.000 0.946 75 R HN 0.200 nan 8.270 nan 0.000 0.422 76 P HA -0.208 nan 4.420 nan 0.000 0.271 76 P C -0.370 177.115 177.300 0.309 0.000 1.197 76 P CA 0.447 63.651 63.100 0.174 0.000 0.777 76 P CB 0.490 32.346 31.700 0.259 0.000 0.827 77 E N 1.689 122.014 120.200 0.209 0.000 2.331 77 E HA 0.029 4.379 4.350 -0.000 0.000 0.272 77 E C -0.124 176.514 176.600 0.063 0.000 1.036 77 E CA -0.682 55.810 56.400 0.154 0.000 0.864 77 E CB 0.445 30.224 29.700 0.133 0.000 1.035 77 E HN 0.258 nan 8.360 nan 0.000 0.408 78 Q N 1.748 121.478 119.800 -0.115 0.000 2.584 78 Q HA 0.047 4.387 4.340 -0.000 0.000 0.235 78 Q C 0.537 176.221 176.000 -0.527 0.000 1.079 78 Q CA 0.099 55.697 55.803 -0.341 0.000 0.977 78 Q CB 1.378 29.875 28.738 -0.403 0.000 1.293 78 Q HN 0.506 nan 8.270 nan 0.000 0.553 79 V N 0.289 119.947 119.914 -0.426 0.000 3.635 79 V HA 0.176 4.296 4.120 -0.000 0.000 0.266 79 V C 0.605 176.606 176.094 -0.154 0.000 1.316 79 V CA 0.425 62.547 62.300 -0.296 0.000 1.060 79 V CB 0.437 32.137 31.823 -0.206 0.000 0.820 79 V HN 0.518 nan 8.190 nan 0.000 0.447 80 I N 0.337 120.834 120.570 -0.121 0.000 2.555 80 I HA 0.331 4.501 4.170 -0.000 0.000 0.275 80 I C 0.952 177.046 176.117 -0.040 0.000 1.082 80 I CA -0.307 61.081 61.300 0.146 0.000 1.167 80 I CB 1.063 39.088 38.000 0.042 0.000 1.312 80 I HN 0.207 nan 8.210 nan 0.000 0.493 81 H N 1.786 120.889 119.070 0.056 0.000 2.333 81 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 81 H C 0.435 175.641 175.328 -0.204 0.000 1.075 81 H CA 1.210 57.254 56.048 -0.007 0.000 1.348 81 H CB -0.011 29.859 29.762 0.180 0.000 1.393 81 H HN 0.492 nan 8.280 nan 0.000 0.509 82 H N -0.618 118.128 119.070 -0.539 0.000 2.538 82 H HA 0.529 5.085 4.556 -0.000 0.000 0.353 82 H C -1.422 173.478 175.328 -0.713 0.000 1.109 82 H CA -1.338 54.152 56.048 -0.931 0.000 1.192 82 H CB 0.995 29.396 29.762 -2.269 0.000 1.555 82 H HN 0.202 nan 8.280 nan 0.000 0.518 83 I N 5.511 125.556 120.570 -0.874 0.000 2.622 83 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 83 I C -1.804 173.931 176.117 -0.636 0.000 1.202 83 I CA -0.344 60.553 61.300 -0.672 0.000 1.075 83 I CB 0.259 38.006 38.000 -0.422 0.000 1.274 83 I HN 0.575 nan 8.210 nan 0.000 0.450 84 R N 7.387 127.494 120.500 -0.656 0.000 2.621 84 R HA 0.529 4.869 4.340 -0.000 0.000 0.284 84 R C -0.984 175.160 176.300 -0.260 0.000 0.998 84 R CA -0.688 55.157 56.100 -0.426 0.000 0.895 84 R CB 2.605 32.637 30.300 -0.447 0.000 1.195 84 R HN 0.680 nan 8.270 nan 0.000 0.450 85 R N 2.627 123.018 120.500 -0.182 0.000 2.822 85 R HA 0.264 4.604 4.340 -0.000 0.000 0.277 85 R C 0.514 176.756 176.300 -0.097 0.000 1.102 85 R CA 0.294 56.312 56.100 -0.135 0.000 1.207 85 R CB 0.567 30.801 30.300 -0.110 0.000 1.139 85 R HN 0.632 nan 8.270 nan 0.000 0.557 86 I N -1.443 119.077 120.570 -0.082 0.000 3.100 86 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 86 I C 0.236 176.312 176.117 -0.070 0.000 0.842 86 I CA -0.284 60.979 61.300 -0.062 0.000 2.545 86 I CB -0.263 37.705 38.000 -0.054 0.000 1.614 86 I HN 0.438 nan 8.210 nan 0.000 0.481 87 S N 2.437 118.081 115.700 -0.094 0.000 2.546 87 S HA 0.141 4.611 4.470 -0.000 0.000 0.290 87 S C -0.457 174.089 174.600 -0.090 0.000 1.290 87 S CA 0.422 58.546 58.200 -0.127 0.000 1.069 87 S CB -0.123 62.950 63.200 -0.212 0.000 0.846 87 S HN 0.194 nan 8.310 nan 0.000 0.495 88 K N 3.927 124.283 120.400 -0.074 0.000 2.512 88 K HA 0.499 4.819 4.320 -0.000 0.000 0.263 88 K C -2.808 173.774 176.600 -0.031 0.000 0.966 88 K CA -2.382 53.877 56.287 -0.047 0.000 0.851 88 K CB 1.879 34.356 32.500 -0.038 0.000 1.395 88 K HN 0.382 nan 8.250 nan 0.000 0.440 89 P HA -0.071 nan 4.420 nan 0.000 0.264 89 P C 0.326 177.623 177.300 -0.004 0.000 1.193 89 P CA 0.893 63.990 63.100 -0.005 0.000 0.763 89 P CB 0.397 32.096 31.700 -0.003 0.000 0.810 90 G N 2.402 111.205 108.800 0.004 0.000 2.160 90 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 90 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 90 G C 0.328 175.230 174.900 0.003 0.000 1.022 90 G CA -0.217 44.886 45.100 0.005 0.000 0.741 90 G HN 0.723 nan 8.290 nan 0.000 0.508 91 R N -1.313 119.188 120.500 0.001 0.000 2.176 91 R HA 0.032 4.372 4.340 -0.000 0.000 0.164 91 R C 0.309 176.591 176.300 -0.031 0.000 1.146 91 R CA -0.458 55.640 56.100 -0.004 0.000 0.702 91 R CB -0.583 29.711 30.300 -0.010 0.000 1.362 91 R HN 0.355 nan 8.270 nan 0.000 0.348 92 R N -0.431 120.053 120.500 -0.027 0.000 2.738 92 R HA 0.435 4.775 4.340 -0.000 0.000 0.268 92 R C -0.004 176.172 176.300 -0.206 0.000 1.062 92 R CA 0.173 56.187 56.100 -0.144 0.000 1.158 92 R CB 0.743 30.980 30.300 -0.105 0.000 1.046 92 R HN 0.074 nan 8.270 nan 0.000 0.493 93 V N 3.873 123.541 119.914 -0.410 0.000 2.447 93 V HA 0.341 4.461 4.120 -0.000 0.000 0.292 93 V C -1.259 174.565 176.094 -0.449 0.000 1.021 93 V CA -0.777 61.352 62.300 -0.286 0.000 0.850 93 V CB 0.846 32.576 31.823 -0.156 0.000 1.005 93 V HN 0.591 nan 8.190 nan 0.000 0.426 94 Y N 3.490 123.796 120.300 0.010 0.000 2.409 94 Y HA 0.781 5.331 4.550 -0.000 0.000 0.339 94 Y C 0.196 176.102 175.900 0.011 0.000 1.033 94 Y CA -1.072 57.034 58.100 0.010 0.000 1.094 94 Y CB 2.269 40.731 38.460 0.005 0.000 1.210 94 Y HN 0.536 nan 8.280 nan 0.000 0.456 95 V N -0.541 119.456 119.914 0.139 0.000 2.876 95 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 95 V C -0.066 176.076 176.094 0.081 0.000 1.085 95 V CA -1.018 61.334 62.300 0.086 0.000 0.945 95 V CB 1.497 33.350 31.823 0.050 0.000 1.017 95 V HN 0.913 nan 8.190 nan 0.000 0.428 96 G N 0.901 109.737 108.800 0.060 0.000 2.395 96 G HA2 0.450 4.410 3.960 -0.000 0.000 0.283 96 G HA3 0.450 4.410 3.960 -0.000 0.000 0.283 96 G C 0.768 175.690 174.900 0.037 0.000 1.178 96 G CA 0.066 45.194 45.100 0.046 0.000 0.837 96 G HN 1.476 nan 8.290 nan 0.000 0.518 97 V N 1.982 121.916 119.914 0.033 0.000 2.280 97 V HA -0.303 3.817 4.120 -0.000 0.000 0.258 97 V C 2.556 178.665 176.094 0.025 0.000 1.081 97 V CA 2.910 65.227 62.300 0.028 0.000 1.070 97 V CB -0.360 31.477 31.823 0.024 0.000 0.666 97 V HN 0.851 nan 8.190 nan 0.000 0.450 98 K N -0.458 119.955 120.400 0.022 0.000 2.504 98 K HA -0.051 4.269 4.320 -0.000 0.000 0.195 98 K C 1.364 177.976 176.600 0.020 0.000 1.036 98 K CA 1.325 57.623 56.287 0.019 0.000 0.984 98 K CB -0.104 32.405 32.500 0.016 0.000 0.788 98 K HN 0.663 nan 8.250 nan 0.000 0.488 99 E N 0.656 120.870 120.200 0.025 0.000 2.630 99 E HA 0.157 4.507 4.350 -0.000 0.000 0.218 99 E C -0.307 176.309 176.600 0.027 0.000 0.977 99 E CA -0.234 56.181 56.400 0.025 0.000 1.038 99 E CB 0.509 30.227 29.700 0.029 0.000 1.051 99 E HN 0.196 nan 8.360 nan 0.000 0.487 100 I N 5.360 125.946 120.570 0.028 0.000 2.671 100 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 100 I C -1.706 174.426 176.117 0.026 0.000 1.148 100 I CA -1.281 60.036 61.300 0.029 0.000 1.386 100 I CB -0.243 37.775 38.000 0.030 0.000 1.406 100 I HN -0.132 nan 8.210 nan 0.000 0.540 101 P HA 0.154 nan 4.420 nan 0.000 0.270 101 P C -0.759 176.558 177.300 0.030 0.000 1.223 101 P CA -0.276 62.840 63.100 0.027 0.000 0.785 101 P CB 0.802 32.522 31.700 0.032 0.000 0.923 102 R N 0.390 120.905 120.500 0.024 0.000 2.514 102 R HA 0.553 4.893 4.340 -0.000 0.000 0.301 102 R C -0.688 175.625 176.300 0.022 0.000 0.962 102 R CA -1.069 55.044 56.100 0.021 0.000 0.882 102 R CB 1.757 32.061 30.300 0.007 0.000 1.143 102 R HN 0.264 nan 8.270 nan 0.000 0.452 103 V N 3.797 123.732 119.914 0.035 0.000 2.483 103 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 103 V C 0.541 176.595 176.094 -0.067 0.000 1.035 103 V CA -0.900 61.422 62.300 0.037 0.000 0.896 103 V CB 1.457 33.375 31.823 0.158 0.000 0.986 103 V HN 0.728 nan 8.190 nan 0.000 0.447 104 R N 3.244 123.611 120.500 -0.222 0.000 2.884 104 R HA -0.188 4.152 4.340 -0.000 0.000 0.251 104 R C 0.639 176.824 176.300 -0.191 0.000 0.870 104 R CA 0.193 56.078 56.100 -0.358 0.000 0.647 104 R CB -1.103 28.828 30.300 -0.616 0.000 1.415 104 R HN 0.770 nan 8.270 nan 0.000 0.513 105 R N -0.176 120.243 120.500 -0.134 0.000 3.314 105 R HA -0.312 4.028 4.340 -0.000 0.000 0.243 105 R C 1.452 177.718 176.300 -0.057 0.000 0.954 105 R CA 2.087 58.136 56.100 -0.085 0.000 0.645 105 R CB -1.657 28.588 30.300 -0.093 0.000 1.022 105 R HN 1.030 nan 8.270 nan 0.000 0.468 106 G N -1.579 107.199 108.800 -0.037 0.000 2.417 106 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.233 106 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.233 106 G C 1.024 175.932 174.900 0.014 0.000 1.103 106 G CA 0.179 45.277 45.100 -0.003 0.000 0.647 106 G HN 0.338 nan 8.290 nan 0.000 0.512 107 L N 1.426 122.636 121.223 -0.020 0.000 2.137 107 L HA 0.053 4.393 4.340 -0.000 0.000 0.213 107 L C 2.219 179.146 176.870 0.096 0.000 1.085 107 L CA 1.549 56.390 54.840 0.002 0.000 0.760 107 L CB -1.046 40.974 42.059 -0.064 0.000 0.893 107 L HN 0.571 nan 8.230 nan 0.000 0.434 108 G N -0.251 108.604 108.800 0.090 0.000 2.537 108 G HA2 0.603 4.563 3.960 -0.000 0.000 0.297 108 G HA3 0.603 4.563 3.960 -0.000 0.000 0.297 108 G C -0.572 174.480 174.900 0.254 0.000 1.310 108 G CA -0.484 44.788 45.100 0.285 0.000 1.027 108 G HN 0.177 nan 8.290 nan 0.000 0.505 109 I N -3.590 117.144 120.570 0.274 0.000 2.865 109 I HA 0.818 4.988 4.170 -0.000 0.000 0.302 109 I C -0.604 175.559 176.117 0.077 0.000 1.140 109 I CA -1.502 59.886 61.300 0.147 0.000 1.021 109 I CB 2.482 40.562 38.000 0.132 0.000 1.233 109 I HN 0.643 nan 8.210 nan 0.000 0.427 110 A N 6.247 129.096 122.820 0.048 0.000 2.311 110 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 110 A C -0.666 176.915 177.584 -0.006 0.000 1.189 110 A CA -0.565 51.484 52.037 0.020 0.000 0.791 110 A CB 0.710 19.733 19.000 0.038 0.000 1.172 110 A HN 0.684 nan 8.150 nan 0.000 0.481 111 I N 4.138 124.683 120.570 -0.042 0.000 2.297 111 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 111 I C -0.552 175.555 176.117 -0.016 0.000 1.033 111 I CA -0.070 61.204 61.300 -0.043 0.000 1.253 111 I CB 0.697 38.637 38.000 -0.100 0.000 1.396 111 I HN 0.475 nan 8.210 nan 0.000 0.476 112 L N 4.954 126.188 121.223 0.018 0.000 2.331 112 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 112 L C 0.222 177.146 176.870 0.090 0.000 1.022 112 L CA -0.541 54.327 54.840 0.045 0.000 0.812 112 L CB 1.898 43.983 42.059 0.044 0.000 1.257 112 L HN 0.506 nan 8.230 nan 0.000 0.435 113 S N 1.353 117.125 115.700 0.120 0.000 2.433 113 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 113 S C -0.310 174.345 174.600 0.091 0.000 1.097 113 S CA -0.438 57.851 58.200 0.149 0.000 1.103 113 S CB 0.678 63.989 63.200 0.186 0.000 0.992 113 S HN 0.736 nan 8.310 nan 0.000 0.469 114 T N 1.075 115.671 114.554 0.070 0.000 2.906 114 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 114 T C 1.240 175.958 174.700 0.030 0.000 1.075 114 T CA -0.206 61.926 62.100 0.053 0.000 1.005 114 T CB 1.155 70.052 68.868 0.049 0.000 1.136 114 T HN 0.638 nan 8.240 nan 0.000 0.498 115 S N 0.376 116.088 115.700 0.020 0.000 2.488 115 S HA -0.105 4.365 4.470 -0.000 0.000 0.246 115 S C 1.097 175.702 174.600 0.009 0.000 0.992 115 S CA 0.705 58.908 58.200 0.004 0.000 0.963 115 S CB -0.597 62.602 63.200 -0.001 0.000 0.754 115 S HN 0.762 nan 8.310 nan 0.000 0.519 116 K N 1.309 121.721 120.400 0.019 0.000 2.576 116 K HA 0.419 4.739 4.320 -0.000 0.000 0.209 116 K C 0.533 177.151 176.600 0.029 0.000 1.049 116 K CA 0.225 56.524 56.287 0.021 0.000 1.140 116 K CB 0.354 32.867 32.500 0.021 0.000 0.871 116 K HN 0.526 nan 8.250 nan 0.000 0.479 117 G N 0.142 108.962 108.800 0.034 0.000 2.555 117 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 117 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 117 G C -0.952 173.992 174.900 0.074 0.000 1.275 117 G CA -1.106 44.025 45.100 0.051 0.000 0.871 117 G HN -0.051 nan 8.290 nan 0.000 0.603 118 V N 1.381 121.358 119.914 0.105 0.000 2.470 118 V HA 0.532 4.652 4.120 -0.000 0.000 0.276 118 V C 0.920 177.057 176.094 0.072 0.000 1.040 118 V CA 0.283 62.657 62.300 0.124 0.000 1.008 118 V CB 0.344 32.268 31.823 0.169 0.000 0.990 118 V HN 0.645 nan 8.190 nan 0.000 0.477 119 L N 4.163 125.421 121.223 0.060 0.000 2.256 119 L HA 0.721 5.061 4.340 -0.000 0.000 0.261 119 L C 0.231 177.121 176.870 0.033 0.000 1.022 119 L CA -0.834 54.032 54.840 0.044 0.000 0.828 119 L CB 2.413 44.498 42.059 0.044 0.000 1.374 119 L HN 0.597 nan 8.230 nan 0.000 0.436 120 T N -3.750 110.825 114.554 0.034 0.000 2.829 120 T HA 0.146 4.496 4.350 -0.000 0.000 0.282 120 T C 0.779 175.501 174.700 0.037 0.000 0.990 120 T CA -0.582 61.538 62.100 0.033 0.000 1.028 120 T CB 1.257 70.153 68.868 0.047 0.000 0.951 120 T HN 0.774 nan 8.240 nan 0.000 0.460 121 D N 3.673 124.095 120.400 0.036 0.000 2.565 121 D HA -0.372 4.268 4.640 -0.000 0.000 0.189 121 D C 1.558 177.879 176.300 0.036 0.000 1.052 121 D CA 1.717 55.739 54.000 0.036 0.000 0.889 121 D CB -0.231 40.593 40.800 0.040 0.000 0.911 121 D HN 0.702 nan 8.370 nan 0.000 0.464 122 R N 0.788 121.312 120.500 0.040 0.000 2.075 122 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 122 R C 2.714 179.035 176.300 0.034 0.000 1.140 122 R CA 1.542 57.664 56.100 0.037 0.000 0.928 122 R CB -0.503 29.821 30.300 0.041 0.000 0.834 122 R HN 0.348 nan 8.270 nan 0.000 0.429 123 E N 0.584 120.807 120.200 0.037 0.000 2.169 123 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 123 E C 1.962 178.582 176.600 0.032 0.000 1.016 123 E CA 1.660 58.081 56.400 0.035 0.000 0.817 123 E CB -0.165 29.558 29.700 0.038 0.000 0.736 123 E HN 0.417 nan 8.360 nan 0.000 0.462 124 A N 0.959 123.799 122.820 0.034 0.000 1.841 124 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 124 A C 2.068 179.669 177.584 0.029 0.000 1.195 124 A CA 1.411 53.467 52.037 0.033 0.000 0.611 124 A CB -0.481 18.541 19.000 0.035 0.000 0.835 124 A HN 0.065 nan 8.150 nan 0.000 0.443 125 R N -0.188 120.329 120.500 0.028 0.000 2.185 125 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 125 R C 2.245 178.558 176.300 0.022 0.000 1.159 125 R CA 1.903 58.018 56.100 0.024 0.000 0.988 125 R CB -0.174 30.140 30.300 0.024 0.000 0.871 125 R HN 0.654 nan 8.270 nan 0.000 0.458 126 K N -0.194 120.220 120.400 0.023 0.000 2.116 126 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 126 K C 1.291 177.903 176.600 0.019 0.000 1.052 126 K CA 0.689 56.989 56.287 0.020 0.000 0.952 126 K CB 0.240 32.753 32.500 0.022 0.000 0.729 126 K HN 0.131 nan 8.250 nan 0.000 0.446 127 L N 1.328 122.564 121.223 0.021 0.000 2.627 127 L HA 0.107 4.447 4.340 -0.000 0.000 0.233 127 L C 0.914 177.795 176.870 0.019 0.000 1.144 127 L CA 1.415 56.267 54.840 0.020 0.000 0.892 127 L CB -0.850 41.223 42.059 0.023 0.000 1.039 127 L HN 0.634 nan 8.230 nan 0.000 0.442 128 G N 0.856 109.667 108.800 0.019 0.000 2.198 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 128 G C 0.303 175.214 174.900 0.019 0.000 1.025 128 G CA 0.630 45.741 45.100 0.017 0.000 0.769 128 G HN 0.403 nan 8.290 nan 0.000 0.507 129 V N -3.881 116.047 119.914 0.023 0.000 3.167 129 V HA 1.104 5.224 4.120 -0.000 0.000 0.310 129 V C 0.436 176.549 176.094 0.033 0.000 1.207 129 V CA 0.025 62.340 62.300 0.026 0.000 1.059 129 V CB 1.898 33.737 31.823 0.026 0.000 1.079 129 V HN 1.662 nan 8.190 nan 0.000 0.446 130 G N -1.742 107.083 108.800 0.040 0.000 2.663 130 G HA2 0.949 4.909 3.960 -0.000 0.000 0.299 130 G HA3 0.949 4.909 3.960 -0.000 0.000 0.299 130 G C -0.348 174.594 174.900 0.070 0.000 1.372 130 G CA 0.084 45.215 45.100 0.051 0.000 0.781 130 G HN 1.948 nan 8.290 nan 0.000 0.491 131 G N -1.210 107.647 108.800 0.096 0.000 2.552 131 G HA2 0.393 4.353 3.960 -0.000 0.000 0.137 131 G HA3 0.393 4.353 3.960 -0.000 0.000 0.137 131 G C -1.213 173.798 174.900 0.185 0.000 1.135 131 G CA -0.124 45.071 45.100 0.158 0.000 1.047 131 G HN 0.728 nan 8.290 nan 0.000 0.501 132 E N 0.511 120.812 120.200 0.168 0.000 2.257 132 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 132 E C -0.218 176.354 176.600 -0.047 0.000 1.049 132 E CA -0.391 55.971 56.400 -0.063 0.000 0.876 132 E CB 0.689 30.349 29.700 -0.067 0.000 1.035 132 E HN 0.383 nan 8.360 nan 0.000 0.419 133 L N 6.675 127.834 121.223 -0.107 0.000 2.363 133 L HA 0.118 4.458 4.340 -0.000 0.000 0.286 133 L C 0.460 177.288 176.870 -0.069 0.000 1.106 133 L CA -0.204 54.600 54.840 -0.060 0.000 0.859 133 L CB 0.280 42.303 42.059 -0.058 0.000 1.223 133 L HN 0.773 nan 8.230 nan 0.000 0.446 134 I N 3.877 124.423 120.570 -0.040 0.000 2.188 134 I HA -0.096 4.074 4.170 -0.000 0.000 0.237 134 I C 0.845 176.904 176.117 -0.096 0.000 1.073 134 I CA 0.779 62.046 61.300 -0.055 0.000 1.359 134 I CB -0.210 37.758 38.000 -0.053 0.000 1.083 134 I HN 0.626 nan 8.210 nan 0.000 0.412 135 C N -1.370 117.862 119.300 -0.114 0.000 3.171 135 C HA 0.689 5.149 4.460 -0.000 0.000 0.308 135 C C -0.531 174.379 174.990 -0.134 0.000 1.334 135 C CA -0.989 57.939 59.018 -0.150 0.000 1.473 135 C CB 1.349 28.965 27.740 -0.207 0.000 1.866 135 C HN 0.419 nan 8.230 nan 0.000 0.465 136 E N 0.953 121.056 120.200 -0.161 0.000 2.165 136 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 136 E C -1.382 175.073 176.600 -0.241 0.000 0.889 136 E CA -0.353 55.991 56.400 -0.092 0.000 0.756 136 E CB 1.745 31.450 29.700 0.009 0.000 1.131 136 E HN 0.677 nan 8.360 nan 0.000 0.411 137 V N 5.825 125.646 119.914 -0.155 0.000 3.007 137 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 137 V C -0.664 175.496 176.094 0.111 0.000 1.120 137 V CA -0.653 61.451 62.300 -0.328 0.000 0.980 137 V CB 1.677 33.103 31.823 -0.662 0.000 1.033 137 V HN 0.843 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.407 121.300 0.178 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.634 57.345 0.482 0.000 1.226 138 W CB 0.000 29.615 29.460 0.259 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535